QUASAR: A Universal Autonomous System for Atomistic Simulation and a Benchmark of Its Capabilities

arXiv:2602.00185v2 Announce Type: replace-cross Abstract: The integration of large language models (LLMs) into materials science offers a transformative opportunity to streamline computational workflows, yet current agentic systems remain constrained by rigid, carefully crafted domain-specific tool-calling paradigms and narrowly scoped agents. In this work, we introduce QUASAR, a universal autonomous system for atomistic simulation designed to facilitate production-grade scientific discovery. QU